4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

C29H26BrN5OS — CID 66808679

IUPAC4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCC(C)c1ccc2c(Nc3cc(NCc4ccc(Br)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C29H26BrN5OS/c1-18(2)25-13-12-24-28(34-25)32-17-33-29(24)35-26-15-21(31-16-19-3-5-20(30)6-4-19)7-14-27(26)37-23-10-8-22(36)9-11-23/h3-15,17-18,31,36H,16H2,1-2H3,(H,32,33,34,35)
InChIKeyREBMFDKDCXMRIF-UHFFFAOYSA-N
MW572.53 g/mol
LogP8.12
Rot. Bonds8

About 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (PubChem CID 66808679) has the molecular formula C29H26BrN5OS and a molecular weight of 572.53 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
PubChem CID66808679
Molecular FormulaC29H26BrN5OS
Molecular Weight572.53 g/mol
Exact Mass571.10
IUPAC Name4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCC(C)c1ccc2c(Nc3cc(NCc4ccc(Br)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C29H26BrN5OS/c1-18(2)25-13-12-24-28(34-25)32-17-33-29(24)35-26-15-21(31-16-19-3-5-20(30)6-4-19)7-14-27(26)37-23-10-8-22(36)9-11-23/h3-15,17-18,31,36H,16H2,1-2H3,(H,32,33,34,35)
InChIKeyREBMFDKDCXMRIF-UHFFFAOYSA-N
XLogP8.12
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The IUPAC name of 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (CID 66808679) is 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is CC(C)c1ccc2c(Nc3cc(NCc4ccc(Br)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1.
What is the InChIKey of 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The InChIKey is REBMFDKDCXMRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5OS/c1-18(2)25-13-12-24-28(34-25)32-17-33-29(24)35-26-15-21(31-16-19-3-5-20(30)6-4-19)7-14-27(26)37-23-10-8-22(36)9-11-23/h3-15,17-18,31,36H,16H2,1-2H3,(H,32,33,34,35).
What are the key properties of 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol has a molecular weight of 572.53 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is sourced from PubChem (CID 66808679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).